Khảo Sát Lý Thuyết Cấu Trúc Và Tính Chất electron của các nhóm nguyên tử Na8TM (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn)

Tóm tắt

Na8 TM (TM = Sc, Ti, V, Cr, Mn, Fe, Co,  Ni,  Cu,  Zn)  clusters  are  optimized  by  DFT calculations combining the Triple zeta valence plus polarization (TZVP) method to determine magnetic torque  values  on  orbits,  point  groups,  electron structures, and spin density images of the atomic groups.  The  results  indicate  that  Na  atoms  in Na8 TM cluster strongly  affect the total  magnetic moment of the whole group of atoms. In a cluster, each  Na  atom  contributes  one  electron  which combines with valence electron of transition metal for creating a sum of valence electron of the  cluster. Atomic groups with the highest magnetic moments are Na8V (5 B) and non-magnetic clusters are Na8Ni and Na8Zn. The electronic structure and magnetic properties of the clusters resemble those of some metals and transition metal ions. This study will orientate to substitution in magnetic materials by metal clusters.